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MassBank Record: MSBNK-RIKEN-PR308962

Tetrasaccharides (Hex-Hex-Hex-Hex); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR308962
RECORD_TITLE: Tetrasaccharides (Hex-Hex-Hex-Hex); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-2

CH$NAME: Tetrasaccharides (Hex-Hex-Hex-Hex)
CH$COMPOUND_CLASS: Sugars
CH$FORMULA: C24H42O21
CH$EXACT_MASS: 666.579
CH$SMILES: OCC4OC(OCC3OC(OCC2OC(OC1(OC(CO)C(O)C1(O))(CO))C(O)C(O)C2(O))C(O)C(O)C3(O))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2
CH$LINK: INCHIKEY UQZIYBXSHAGNOE-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.69
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 665.2125

PK$SPLASH: splash10-014i-0302009000-61fc151b2b79ae18735b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  89.02164 33.0 27
  89.02631 23.0 19
  90.02325 25.0 21
  99.04414 33.0 27
  101.02537 17.0 14
  113.01472 17.0 14
  113.01923 20.0 17
  113.02596 22.0 18
  119.03249 34.0 28
  125.02129 20.0 17
  131.03453 37.0 31
  143.03555 70.0 58
  151.04541 17.0 14
  162.04665 16.0 13
  173.04659 24.0 20
  179.0529 129.0 107
  179.06375 39.0 32
  221.06029 18.0 15
  221.0721 18.0 15
  273.892 30.0 25
  317.095 22.0 18
  323.10132 32.0 27
  341.08438 17.0 14
  341.11084 74.0 62
  383.11011 37.0 31
  383.12579 84.0 70
  395.11444 48.0 40
  665.20905 1202.0 999
  665.2616 26.0 22
  665.27985 16.0 13
//

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